2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine

C16H23N3O — CID 79890644

IUPAC2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
SMILESCCC1CCC(N(C)c2nc3cc(N)ccc3o2)CC1
InChIInChI=1S/C16H23N3O/c1-3-11-4-7-13(8-5-11)19(2)16-18-14-10-12(17)6-9-15(14)20-16/h6,9-11,13H,3-5,7-8,17H2,1-2H3
InChIKeyNPWUJYAMLZSQNK-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.82
Rot. Bonds3

About 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine

2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine (PubChem CID 79890644) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
PubChem CID79890644
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
SMILESCCC1CCC(N(C)c2nc3cc(N)ccc3o2)CC1
InChIInChI=1S/C16H23N3O/c1-3-11-4-7-13(8-5-11)19(2)16-18-14-10-12(17)6-9-15(14)20-16/h6,9-11,13H,3-5,7-8,17H2,1-2H3
InChIKeyNPWUJYAMLZSQNK-UHFFFAOYSA-N
XLogP3.82
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-(cyclohexylmethyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79890340
2-N-butan-2-yl-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79884734
2-N-methyl-2-N-(3-methylbutan-2-yl)-1,3-benzoxazole-2,5-diamine
CID 79885359
4-N-methyl-4-N-(5-nitro-1,3-benzoxazol-2-yl)cyclohexane-1,4-diamine
CID 79881781
2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]-1,3-benzoxazole-2,5-diamine;hydrochloride
CID 68773535
2-N-methyl-2-N-phenyl-1,3-benzoxazole-2,5-diamine
CID 79885344
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1,3-benzoxazole-2,5-diamine
CID 79891032
2-N-(2-methylpropyl)-2-N-pentan-3-yl-1,3-benzoxazole-2,5-diamine
CID 79891209
2-[[cyclopropyl(3-methylbutyl)amino]methyl]-1,3-benzoxazol-5-amine
CID 79965084
2-[[methyl(oxolan-3-yl)amino]methyl]-1,3-benzoxazol-5-amine
CID 82732996
1-[(5-amino-1,3-benzoxazol-2-yl)-methylamino]-2-methylpropan-2-ol
CID 79890676
2-N-cyclopropyl-2-N-(cyclopropylmethyl)-1,3-benzoxazole-2,6-diamine
CID 79893019

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine (CID 79890644) is 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine is CCC1CCC(N(C)c2nc3cc(N)ccc3o2)CC1.
What is the InChIKey of 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine?
The InChIKey is NPWUJYAMLZSQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-11-4-7-13(8-5-11)19(2)16-18-14-10-12(17)6-9-15(14)20-16/h6,9-11,13H,3-5,7-8,17H2,1-2H3.
What are the key properties of 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine?
2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine has a molecular weight of 273.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-ethylcyclohexyl)-2-N-methyl-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 79890644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).